N-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)-N-methylacetamide

• ChemBase编号: 477806
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(N(C(=O)C)C)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C21H29N3O3/c1-13-14(2)20(26-6)8-7-18(13)21-22-19(15(3)27-21)12-24-10-9-17(11-24)23(5)16(4)25/h7-8,17H,9-12H2,1-6H3
• InChIKey: GRRSAQOHJJHZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)-N-methylacetamide
• 别名: N-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37302402
• LogD (pH = 7.4): 1.9458189
• Log P: 2.2252498
• 摩尔折射率: 116.4417 cm^3
• 极化性: 41.127342 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.15
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5